JPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.53Å | |
| C1 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | C6 | sing | 1.37Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.51Å | |
| C3 | N8 | doub | 1.31Å | 1.32Å | |
| C4 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.52Å | 1.50Å | |
| C5 | C11 | sing | 1.53Å | 1.51Å | |
| C6 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N8 | N15 | sing | 1.28Å | 1.34Å | |
| C10 | N15 | doub | 1.29Å | 1.32Å | |
| C9 | O16 | sing | 1.36Å | 1.36Å | |
| C10 | C17 | sing | 1.51Å | 1.50Å | |
| C11 | C18 | sing | 1.53Å | 1.52Å | |
| C12 | O19 | sing | 1.36Å | 1.37Å | |
| C13 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| O16 | C22 | sing | 1.43Å | 1.44Å | |
| O19 | C23 | sing | 1.43Å | 1.44Å | |
| C20 | C24 | doub | 1.39Å | 1.44Å | Aromatic |
| C21 | C24 | sing | 1.39Å | 1.36Å | Aromatic |
| C20 | O25 | sing | 1.36Å | 1.39Å | |
| C24 | O26 | sing | 1.36Å | 1.38Å | |
| O25 | C27 | sing | 1.43Å | 1.42Å | |
| O26 | C28 | sing | 1.43Å | 1.45Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C5 | H30 | sing | 1.09Å | 1.10Å | |
| C6 | H31 | sing | 1.08Å | 1.08Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H35 | sing | 1.08Å | 1.08Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H36 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H54 | sing | 1.09Å | 1.10Å | |
| C28 | H52 | sing | 1.09Å | 1.10Å | |
| C28 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 125.5° | 127.0° |
| C2 | C1 | C4 | 115.2° | 119.9° |
| C1 | C2 | C5 | 123.2° | 125.9° |
| C1 | C2 | C6 | 121.5° | 120.7° |
| C3 | C1 | C4 | 119.1° | 113.1° |
| C1 | C3 | C7 | 120.6° | 115.7° |
| C1 | C3 | N8 | 122.4° | 128.6° |
| C1 | C4 | C9 | 123.7° | 119.3° |
| C1 | C4 | H29 | 118.2° | 120.4° |
| C5 | C2 | C6 | 115.1° | 113.4° |
| C2 | C5 | C10 | 107.1° | 124.8° |
| C2 | C5 | C11 | 120.2° | 106.3° |
| C2 | C5 | H30 | 107.0° | 106.3° |
| C2 | C6 | C12 | 120.5° | 119.5° |
| C2 | C6 | H31 | 119.8° | 120.3° |
| C7 | C3 | N8 | 116.8° | 115.7° |
| C3 | C7 | C13 | 124.4° | 120.1° |
| C3 | C7 | C14 | 119.9° | 120.1° |
| C3 | N8 | N15 | 125.1° | 133.0° |
| C4 | C9 | C12 | 120.4° | 120.3° |
| C4 | C9 | O16 | 126.6° | 119.8° |
| C9 | C4 | H29 | 118.1° | 120.3° |
| C10 | C5 | C11 | 108.0° | 106.3° |
| C5 | C10 | N15 | 125.5° | 127.7° |
| C5 | C10 | C17 | 111.7° | 116.2° |
| C10 | C5 | H30 | 106.9° | 106.3° |
| C5 | C11 | C18 | 117.6° | 109.4° |
| C11 | C5 | H30 | 106.9° | 105.4° |
| C5 | C11 | H33 | 107.4° | 109.5° |
| C5 | C11 | H32 | 107.4° | 109.6° |
| C6 | C12 | C9 | 118.6° | 120.3° |
| C6 | C12 | O19 | 128.1° | 119.9° |
| C12 | C6 | H31 | 119.7° | 120.3° |
| C12 | C9 | O16 | 113.1° | 119.9° |
| C9 | C12 | O19 | 113.2° | 119.8° |
| C13 | C7 | C14 | 115.6° | 119.8° |
| C7 | C13 | C20 | 119.7° | 119.9° |
| C7 | C13 | H34 | 120.2° | 120.1° |
| C7 | C14 | C21 | 125.8° | 120.0° |
| C7 | C14 | H35 | 117.1° | 119.9° |
| N8 | N15 | C10 | 129.7° | 133.0° |
| N15 | C10 | C17 | 122.9° | 116.1° |
| C9 | O16 | C22 | 116.5° | 117.1° |
| C10 | C17 | H37 | 109.5° | 109.5° |
| C10 | C17 | H36 | 109.5° | 109.5° |
| C10 | C17 | H38 | 109.5° | 109.4° |
| C18 | C11 | H33 | 107.4° | 109.4° |
| C18 | C11 | H32 | 107.4° | 109.5° |
| C11 | C18 | H40 | 109.5° | 109.4° |
| C11 | C18 | H41 | 109.5° | 109.5° |
| C11 | C18 | H39 | 109.5° | 109.5° |
| C12 | O19 | C23 | 112.0° | 117.0° |
| C13 | C20 | C24 | 121.2° | 120.0° |
| C13 | C20 | O25 | 124.6° | 120.0° |
| C20 | C13 | H34 | 120.2° | 120.1° |
| C14 | C21 | C24 | 118.5° | 120.2° |
| C21 | C14 | H35 | 117.1° | 120.1° |
| C14 | C21 | H42 | 120.8° | 119.9° |
| O16 | C22 | H44 | 109.5° | 109.5° |
| O16 | C22 | H45 | 109.4° | 109.5° |
| O16 | C22 | H43 | 109.5° | 109.5° |
| O19 | C23 | H47 | 109.5° | 109.4° |
| O19 | C23 | H46 | 109.5° | 109.5° |
| O19 | C23 | H48 | 109.5° | 109.5° |
| C20 | C24 | C21 | 119.2° | 120.1° |
| C24 | C20 | O25 | 114.2° | 120.0° |
| C20 | C24 | O26 | 119.2° | 119.9° |
| C21 | C24 | O26 | 121.5° | 120.0° |
| C24 | C21 | H42 | 120.8° | 119.9° |
| C20 | O25 | C27 | 116.3° | 117.0° |
| C24 | O26 | C28 | 114.0° | 116.9° |
| O25 | C27 | H50 | 109.5° | 109.4° |
| O25 | C27 | H51 | 109.5° | 109.5° |
| O25 | C27 | H49 | 109.5° | 109.5° |
| O26 | C28 | H54 | 109.5° | 109.4° |
| O26 | C28 | H52 | 109.4° | 109.5° |
| O26 | C28 | H53 | 109.5° | 109.5° |
| H33 | C11 | H32 | 109.5° | 109.4° |
| H37 | C17 | H36 | 109.5° | 109.5° |
| H37 | C17 | H38 | 109.5° | 109.5° |
| H36 | C17 | H38 | 109.4° | 109.5° |
| H40 | C18 | H41 | 109.4° | 109.5° |
| H40 | C18 | H39 | 109.4° | 109.5° |
| H41 | C18 | H39 | 109.5° | 109.5° |
| H44 | C22 | H45 | 109.4° | 109.4° |
| H44 | C22 | H43 | 109.5° | 109.4° |
| H45 | C22 | H43 | 109.5° | 109.5° |
| H47 | C23 | H46 | 109.4° | 109.5° |
| H47 | C23 | H48 | 109.5° | 109.4° |
| H46 | C23 | H48 | 109.5° | 109.5° |
| H50 | C27 | H51 | 109.5° | 109.5° |
| H50 | C27 | H49 | 109.4° | 109.5° |
| H51 | C27 | H49 | 109.5° | 109.5° |
| H54 | C28 | H52 | 109.5° | 109.4° |
| H54 | C28 | H53 | 109.5° | 109.5° |
| H52 | C28 | H53 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 176.6° | 179.8° |
| C1 | C2 | C5 | C6 | 175.1° | 179.9° |
| C2 | C1 | C3 | C7 | 139.7° | 180.0° |
| C2 | C1 | C3 | N8 | 35.8° | 0.0° |
| C2 | C1 | C4 | C9 | 3.2° | 0.1° |
| C1 | C2 | C5 | C10 | 51.5° | 0.1° |
| C1 | C2 | C5 | C11 | 72.1° | 124.0° |
| C1 | C2 | C6 | C12 | 2.1° | 0.0° |
| C2 | C1 | C4 | H29 | 176.8° | 180.0° |
| C1 | C2 | C5 | H30 | 165.9° | 124.1° |
| C1 | C2 | C6 | H31 | 177.9° | 179.9° |
| C3 | C1 | C2 | C5 | 4.8° | 0.1° |
| C3 | C1 | C2 | C6 | 179.7° | 180.0° |
| C1 | C3 | C7 | N8 | 175.7° | 180.0° |
| C3 | C1 | C4 | C9 | 179.8° | 179.8° |
| C1 | C3 | C7 | C13 | 131.9° | 89.0° |
| C1 | C3 | C7 | C14 | 50.6° | 91.2° |
| C1 | C3 | N8 | N15 | 4.9° | 0.1° |
| C3 | C1 | C4 | H29 | 0.2° | 0.2° |
| C4 | C1 | C2 | C5 | 178.4° | 179.7° |
| C4 | C1 | C2 | C6 | 3.6° | 0.2° |
| C4 | C1 | C3 | C7 | 36.9° | 0.2° |
| C4 | C1 | C3 | N8 | 147.6° | 179.8° |
| C1 | C4 | C9 | H29 | 180.0° | 180.0° |
| C1 | C4 | C9 | C12 | 1.2° | 0.6° |
| C1 | C4 | C9 | O16 | 177.3° | 180.0° |
| C2 | C5 | C10 | C11 | 130.8° | 124.1° |
| C2 | C5 | C10 | H30 | 114.4° | 124.0° |
| C2 | C5 | C11 | H30 | 122.1° | 112.5° |
| C5 | C2 | C6 | C12 | 177.4° | 179.9° |
| C2 | C5 | C10 | N15 | 60.9° | 0.0° |
| C2 | C5 | C10 | C17 | 119.1° | 180.0° |
| C2 | C5 | C11 | C18 | 176.4° | 65.6° |
| C5 | C2 | C6 | H31 | 2.6° | 0.0° |
| C2 | C5 | C11 | H33 | 55.3° | 174.5° |
| C2 | C5 | C11 | H32 | 62.4° | 54.5° |
| C6 | C2 | C5 | C10 | 123.7° | 180.0° |
| C6 | C2 | C5 | C11 | 112.7° | 55.9° |
| C2 | C6 | C12 | H31 | 180.0° | 180.0° |
| C2 | C6 | C12 | C9 | 0.1° | 0.6° |
| C2 | C6 | C12 | O19 | 177.7° | 180.0° |
| C6 | C2 | C5 | H30 | 9.3° | 56.0° |
| C3 | C7 | C13 | C14 | 177.6° | 179.8° |
| C7 | C3 | N8 | N15 | 179.5° | 179.9° |
| C3 | C7 | C13 | C20 | 178.8° | 180.0° |
| C3 | C7 | C14 | C21 | 178.0° | 180.0° |
| C3 | C7 | C13 | H34 | 1.2° | 0.1° |
| C3 | C7 | C14 | H35 | 2.0° | 0.1° |
| N8 | C3 | C7 | C13 | 52.3° | 91.0° |
| N8 | C3 | C7 | C14 | 125.1° | 88.8° |
| C3 | N8 | N15 | C10 | 39.4° | 0.0° |
| C4 | C9 | C12 | C6 | 0.5° | 0.9° |
| C4 | C9 | C12 | O16 | 178.7° | 179.4° |
| C4 | C9 | C12 | O19 | 178.5° | 179.7° |
| C4 | C9 | O16 | C22 | 0.4° | 0.1° |
| C10 | C5 | C11 | H30 | 114.8° | 112.6° |
| C5 | C10 | N15 | N8 | 3.5° | 0.1° |
| C5 | C10 | N15 | C17 | 180.0° | 180.0° |
| C10 | C5 | C11 | C18 | 60.4° | 69.3° |
| C10 | C5 | C11 | H33 | 178.4° | 50.6° |
| C10 | C5 | C11 | H32 | 60.7° | 170.7° |
| C5 | C10 | C17 | H37 | 180.0° | 94.4° |
| C5 | C10 | C17 | H36 | 60.0° | 145.6° |
| C5 | C10 | C17 | H38 | 60.0° | 25.6° |
| C11 | C5 | C10 | N15 | 69.9° | 124.1° |
| C11 | C5 | C10 | C17 | 110.1° | 56.0° |
| C5 | C11 | C18 | H33 | 121.2° | 120.0° |
| C5 | C11 | C18 | H32 | 121.2° | 120.1° |
| C5 | C11 | H33 | H32 | 116.3° | 120.1° |
| C5 | C11 | C18 | H40 | 180.0° | 54.7° |
| C5 | C11 | C18 | H41 | 60.0° | 174.7° |
| C5 | C11 | C18 | H39 | 60.0° | 65.3° |
| C6 | C12 | C9 | O19 | 178.0° | 179.4° |
| C6 | C12 | C9 | O16 | 179.3° | 179.8° |
| C6 | C12 | O19 | C23 | 10.2° | 0.0° |
| C12 | C9 | O16 | C22 | 179.0° | 179.5° |
| C9 | C12 | O19 | C23 | 167.5° | 179.4° |
| C12 | C9 | C4 | H29 | 178.8° | 179.4° |
| C9 | C12 | C6 | H31 | 180.0° | 179.4° |
| C7 | C13 | C20 | H34 | 180.0° | 179.9° |
| C13 | C7 | C14 | C21 | 0.3° | 0.2° |
| C7 | C13 | C20 | C24 | 0.9° | 0.0° |
| C7 | C13 | C20 | O25 | 178.5° | 180.0° |
| C13 | C7 | C14 | H35 | 179.7° | 179.7° |
| C14 | C7 | C13 | C20 | 1.2° | 0.2° |
| C7 | C14 | C21 | H35 | 180.0° | 179.9° |
| C7 | C14 | C21 | C24 | 1.0° | 0.1° |
| C14 | C7 | C13 | H34 | 178.8° | 179.8° |
| C7 | C14 | C21 | H42 | 179.0° | 180.0° |
| N8 | N15 | C10 | C17 | 176.5° | 180.0° |
| N15 | C10 | C5 | H30 | 175.3° | 124.0° |
| N15 | C10 | C17 | H37 | 0.0° | 85.7° |
| N15 | C10 | C17 | H36 | 120.0° | 34.4° |
| N15 | C10 | C17 | H38 | 120.0° | 154.3° |
| O16 | C9 | C12 | O19 | 2.8° | 0.4° |
| O16 | C9 | C4 | H29 | 2.7° | 0.1° |
| C9 | O16 | C22 | H44 | 180.0° | 60.0° |
| C9 | O16 | C22 | H45 | 60.0° | 59.9° |
| C9 | O16 | C22 | H43 | 60.0° | 180.0° |
| C17 | C10 | C5 | H30 | 4.7° | 56.0° |
| C10 | C17 | H37 | H36 | 120.0° | 120.0° |
| C10 | C17 | H37 | H38 | 120.0° | 120.0° |
| C10 | C17 | H36 | H38 | 120.0° | 119.9° |
| C18 | C11 | C5 | H30 | 54.4° | 178.1° |
| C18 | C11 | H33 | H32 | 116.3° | 119.9° |
| C11 | C18 | H40 | H41 | 120.0° | 120.0° |
| C11 | C18 | H40 | H39 | 120.0° | 120.0° |
| C11 | C18 | H41 | H39 | 120.0° | 120.0° |
| O19 | C12 | C6 | H31 | 2.3° | 0.0° |
| C12 | O19 | C23 | H47 | 180.0° | 60.0° |
| C12 | O19 | C23 | H46 | 60.0° | 180.0° |
| C12 | O19 | C23 | H48 | 60.0° | 60.0° |
| C13 | C20 | C24 | O25 | 179.5° | 179.9° |
| C13 | C20 | C24 | C21 | 0.4° | 0.3° |
| C13 | C20 | C24 | O26 | 176.5° | 180.0° |
| C13 | C20 | O25 | C27 | 54.5° | 0.1° |
| C14 | C21 | C24 | C20 | 1.3° | 0.3° |
| C14 | C21 | C24 | H42 | 180.0° | 180.0° |
| C14 | C21 | C24 | O26 | 175.5° | 180.0° |
| O16 | C22 | H44 | H45 | 120.0° | 120.0° |
| O16 | C22 | H44 | H43 | 120.0° | 120.0° |
| O16 | C22 | H45 | H43 | 120.0° | 120.1° |
| O19 | C23 | H47 | H46 | 120.0° | 120.0° |
| O19 | C23 | H47 | H48 | 120.0° | 119.9° |
| O19 | C23 | H46 | H48 | 120.0° | 120.0° |
| C20 | C24 | C21 | O26 | 176.8° | 179.7° |
| C24 | C20 | O25 | C27 | 126.1° | 180.0° |
| C20 | C24 | O26 | C28 | 79.8° | 180.0° |
| C24 | C20 | C13 | H34 | 179.1° | 179.9° |
| C20 | C24 | C21 | H42 | 178.7° | 179.7° |
| C21 | C24 | C20 | O25 | 179.9° | 179.8° |
| C21 | C24 | O26 | C28 | 97.0° | 0.3° |
| C24 | C21 | C14 | H35 | 179.1° | 179.9° |
| O25 | C20 | C24 | O26 | 3.0° | 0.0° |
| O25 | C20 | C13 | H34 | 1.5° | 0.0° |
| C20 | O25 | C27 | H50 | 180.0° | 60.1° |
| C20 | O25 | C27 | H51 | 60.0° | 59.9° |
| C20 | O25 | C27 | H49 | 60.0° | 180.0° |
| O26 | C24 | C21 | H42 | 4.5° | 0.0° |
| C24 | O26 | C28 | H54 | 180.0° | 180.0° |
| C24 | O26 | C28 | H52 | 60.0° | 60.0° |
| C24 | O26 | C28 | H53 | 60.0° | 60.0° |
| O25 | C27 | H50 | H51 | 120.0° | 120.0° |
| O25 | C27 | H50 | H49 | 120.0° | 120.0° |
| O25 | C27 | H51 | H49 | 120.0° | 120.0° |
| O26 | C28 | H54 | H52 | 120.0° | 120.0° |
| O26 | C28 | H54 | H53 | 120.0° | 120.0° |
| O26 | C28 | H52 | H53 | 120.0° | 120.1° |
| H30 | C5 | C11 | H33 | 66.8° | 62.0° |
| H30 | C5 | C11 | H32 | 175.5° | 58.1° |
| H33 | C11 | C18 | H40 | 58.8° | 65.3° |
| H33 | C11 | C18 | H41 | 178.8° | 54.7° |
| H33 | C11 | C18 | H39 | 61.2° | 174.7° |
| H32 | C11 | C18 | H40 | 58.8° | 174.8° |
| H32 | C11 | C18 | H41 | 61.2° | 65.2° |
| H32 | C11 | C18 | H39 | 178.8° | 54.8° |
| H35 | C14 | C21 | H42 | 1.0° | 0.1° |
| H37 | C17 | H36 | H38 | 120.0° | 120.0° |
| H40 | C18 | H41 | H39 | 119.9° | 120.0° |
| H44 | C22 | H45 | H43 | 120.0° | 119.9° |
| H47 | C23 | H46 | H48 | 120.0° | 120.0° |
| H50 | C27 | H51 | H49 | 120.0° | 120.0° |
| H54 | C28 | H52 | H53 | 120.0° | 120.0° |
